Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry

Autor: Christopher J. Bartel, Samantha L. Millican, Ann M. Deml, John R. Rumptz, William Tumas, Alan W. Weimer, Stephan Lany, Vladan Stevanović, Charles B. Musgrave, Aaron M. Holder
Jazyk: angličtina
Rok vydání: 2018
Předmět:
Zdroj: Nature Communications, Vol 9, Iss 1, Pp 1-10 (2018)
Druh dokumentu: article
ISSN: 2041-1723
DOI: 10.1038/s41467-018-06682-4
Popis: Materials databases currently neglect the temperature effect on compound thermodynamics. Here the authors introduce a Gibbs energy descriptor enabling the high-throughput prediction of temperature-dependent thermodynamics across a wide range of compositions and temperatures for inorganic solids.
Databáze: Directory of Open Access Journals